PubChemLite - 4578-87-4 (C34H16N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)N=C4C5=C6C(=CC=C7C6=C(C=C5)C(=O)N8C7=NC9=CC=CC1=C9C8=CC=C1)C(=O)N4C3=CC=C2

InChI

InChI=1S/C34H16N4O2/c39-33-21-16-14-20-30-22(34(40)38-26-12-4-8-18-6-2-10-24(28(18)26)36-32(20)38)15-13-19(29(21)30)31-35-23-9-1-5-17-7-3-11-25(27(17)23)37(31)33/h1-16H

InChIKey

IPYWJOCVDVIJND-UHFFFAOYSA-N

Compound name

3,13,20,30-tetrazadecacyclo[16.16.2.14,8.121,25.02,13.015,35.019,30.032,36.012,38.029,37]octatriaconta-1(35),2,4,6,8(38),9,11,15,17,19,21,23,25(37),26,28,32(36),33-heptadecaene-14,31-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	513.13458	218.1
[M+Na]+	535.11652	228.6
[M-H]-	511.12002	221.8
[M+NH4]+	530.16112	225.1
[M+K]+	551.09046	218.6
[M+H-H2O]+	495.12456	196.9
[M+HCOO]-	557.12550	224.5
[M+CH3COO]-	571.14115	222.8
[M+Na-2H]-	533.10197	230.2
[M]+	512.12675	225.0
[M]-	512.12785	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.13458

218.1

[M+Na]+

535.11652

228.6

[M-H]-

511.12002

221.8

[M+NH4]+

530.16112

225.1

[M+K]+

551.09046

218.6

[M+H-H2O]+

495.12456

196.9

[M+HCOO]-

557.12550

224.5

[M+CH3COO]-

571.14115

222.8

[M+Na-2H]-

533.10197

230.2

[M]+

512.12675

225.0

[M]-

512.12785

225.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4578-87-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe